On the directionality of halogen bonding
- 2 May 2013
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Physical Chemistry Chemical Physics
- Vol. 15 (25), 10350-10357
- https://doi.org/10.1039/c3cp50892g
Abstract
The origin of the high directionality of halogen bonding was investigated quantum chemically by a detailed comparison of typical adducts in two different orientations: linear (most stable) and perpendicular. Energy decomposition analyses revealed that the synergy between charge-transfer interactions and Pauli repulsion are the driving forces for the directionality, while electrostatic contributions are more favourable in the less-stable, perpendicular orientation.Keywords
This publication has 66 references indexed in Scilit:
- Correlations between Computation and Experimental Thermodynamics of Halogen BondingThe Journal of Organic Chemistry, 2012
- Halogen bonding in solutionChemical Society Reviews, 2012
- Breathing molecular crystals: halogen- and hydrogen-bonded porous molecular crystals with solvent induced adaptation of the nanosized channelsChemical Science, 2012
- Polarization-induced σ-holes and hydrogen bondingJournal of Molecular Modeling, 2011
- Internal rotation and halogen bonds in CF3I⋯NH3 and CF3I⋯N(CH3)3 probed by broadband rotational spectroscopyPhysical Chemistry Chemical Physics, 2011
- A Tridentate Halogen‐Bonding Receptor for Tight Binding of Halide AnionsAngewandte Chemie-International Edition, 2010
- An overview of halogen bondingJournal of Molecular Modeling, 2006
- Halogen bonding: the σ-holeJournal of Molecular Modeling, 2006
- Concerning the Mechanism of α‐Elimination: Hypervalent Ion Pairing in an Iodocarbenium IodideAngewandte Chemie-International Edition, 1994
- Strukturelle Aspekte der interatomaren Charge‐transfer‐Bindung (Nobel‐Vortrag)Angewandte Chemie, 1970